Platinum nanoclusters on graphite substrates: a molecular dynamics study
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Molecular dynamics simulations are used to investigate the shape and structure evolution of single platinum clusters of cubic and spherical shape containing 256 and 260 atoms, respectively, deposited on a static graphite substrate. The evolution is monitored at variable temperature, and as a function of metal-substrate interactions at constant temperature. The Pt-Pt interactions are modelled with the many-body Sutton-Chen potential, whereas a Lennard-Jones potential is used to describe the Pt-C interactions. Heating and cooling curves calculated between 200 K and 1800 K are used to determine solid-solid and solid liquid transitions. Structural changes are detected through analyses of density profiles and diffusion coefficients. A clear analogy is observed between temperature-induced wetting phenomena and those resulting from enhancement of the metal-substrate interactions.
author list (cited authors)
PING, S., & BALBUENA, P. B.
complete list of authors
PING, SHI-PING||BALBUENA, PERLA B